tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]piperazine-1-carboxylate

C23H31BrClFN6O2 — CID 122601875

IUPACtert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]piperazine-1-carboxylate
SMILESCN1CCC(Nc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c3cc(Cl)c(Br)c(F)c3n2)CC1
InChIInChI=1S/C23H31BrClFN6O2/c1-23(2,3)34-22(33)32-11-9-31(10-12-32)20-15-13-16(25)17(24)18(26)19(15)28-21(29-20)27-14-5-7-30(4)8-6-14/h13-14H,5-12H2,1-4H3,(H,27,28,29)
InChIKeyZFYJKUCVSYVTPS-UHFFFAOYSA-N
MW557.90 g/mol
LogP4.75
Rot. Bonds3

About tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 122601875) has the molecular formula C23H31BrClFN6O2 and a molecular weight of 557.90 g/mol. Its IUPAC name is tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]piperazine-1-carboxylate
PubChem CID122601875
Molecular FormulaC23H31BrClFN6O2
Molecular Weight557.90 g/mol
Exact Mass556.14
IUPAC Nametert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]piperazine-1-carboxylate
SMILESCN1CCC(Nc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c3cc(Cl)c(Br)c(F)c3n2)CC1
InChIInChI=1S/C23H31BrClFN6O2/c1-23(2,3)34-22(33)32-11-9-31(10-12-32)20-15-13-16(25)17(24)18(26)19(15)28-21(29-20)27-14-5-7-30(4)8-6-14/h13-14H,5-12H2,1-4H3,(H,27,28,29)
InChIKeyZFYJKUCVSYVTPS-UHFFFAOYSA-N
XLogP4.75
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.90
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

1-Piperazinecarboxylic acid, 4-(7-bromo-2,6-dichloro-8-fluoro-4-quinazolinyl)-, 1,1-dimethylethyl ester
CID 118010275
4-[6-Chloro-4-(2-fluoro-phenyl)-quinazolin-2-ylamino]-piperidine-1-carboxylic acid tert-butyl ester
CID 68781498
1-(4-(7-Bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazin-1-yl)prop-2-en-1-one
CID 118010120
4-[7-Bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid
CID 118010132
Tert-butyl 4-(7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010134
4-(7-Bromo-2-carbamoyl-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylic acid
CID 118010162
tert-Butyl 4-(7-bromo-6-chloro-8-fluoro-2-formylquinazolin-4-yl)piperazine-1-carboxylate
CID 118010195
tert-Butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010241
Tert-butyl 4-(7-bromo-6-chloro-8-fluoro-2-(hydroxymethyl) quinazolin-4-yl)piperazine-1-carboxylate
CID 118010254
7-Bromo-4-(4-(tert-butoxycarbonyl)piperazin-1-yl)-6-chloro-8-fluoroquinazoline-2-carboxylic acid
CID 118010267
4-[7-Bromo-6-chloro-8-fluoro-2-(hydroxymethyl)quinazolin-4-yl]piperazine-1-carboxylic acid
CID 118010322
4-(7-Bromo-6-chloro-8-fluoro-2-formylquinazolin-4-yl)piperazine-1-carboxylic acid
CID 118010325

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]piperazine-1-carboxylate (CID 122601875) is tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]piperazine-1-carboxylate is CN1CCC(Nc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c3cc(Cl)c(Br)c(F)c3n2)CC1.
What is the InChIKey of tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is ZFYJKUCVSYVTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrClFN6O2/c1-23(2,3)34-22(33)32-11-9-31(10-12-32)20-15-13-16(25)17(24)18(26)19(15)28-21(29-20)27-14-5-7-30(4)8-6-14/h13-14H,5-12H2,1-4H3,(H,27,28,29).
What are the key properties of tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 557.90 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 122601875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).